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Compound 137
  CheckMol                        TMF02:r0:m0
MF=C25H31NO6 MW=441.52
 32 36  0 15  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945    1.2241   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3893    1.0828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942    2.6011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    2.3069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888    3.8252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835    3.6840   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786    2.1657   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780    4.9080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    5.0610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6731    3.3897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778    6.2851   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728    4.7668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065    6.4499   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723    7.5092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9673    5.9909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3671    7.3679   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4621    6.1556   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4852    8.3801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963    8.6391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7799    7.6269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8030    9.8514   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2494    9.2158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8980    8.6391   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2977   10.0161   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194    8.4037   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2140   10.6517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0510   11.3226   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311   11.4050   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9429   12.9115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2494   13.6766   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   13.6766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  1  0  0
  2  4  1  0  1  0  0
  3  5  2  0  1  0  0
  4  6  2  0  1  0  0
  5  7  1  0  2  0  0
  5  8  1  0  1  0  0
  7  9  1  0  1  0  0
  7 10  1  6  0  0  0
  8 11  1  0  1  0  0
  9 12  1  6  1  0  0
  9 13  1  0  2  0  0
 12 14  1  6  0  0  0
 12 15  1  0  1  0  0
 13 16  1  0  1  0  0
 15 17  1  0  1  0  0
 16 18  1  6  1  0  0
 17 19  1  0  1  0  0
 17 20  1  6  0  0  0
 18 21  1  0  1  0  0
 19 22  1  0  1  0  0
 19 23  1  6  0  0  0
 21 24  1  1  1  0  0
 22 25  2  0  1  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  6  7  1  0  1  0  0
 13 11  1  1  1  0  0
 16 17  1  0  2  0  0
 19 21  1  0  2  0  0
 24 25  1  0  1  0  0
M  END

Deflazacort

₹ 0.00 0.00

Chemical Name - Deflazacort
Mol Weight - 441.522
Smiles - C[C@@]1(C[C@@H]2O)[C@]3(C(COC(C)=O)=O)N=C(C)O[C@@H]3C[C@H]1[C@H](CC1)[C@H]2[C@@](C)(C=C2)C1=CC2=O

Property Name	Property Value
Mol Name	Deflazacort
Molweight	441.522
Monoisotopic Mass	441.215139
Clogp	1.2218
Clogs	-3.788
H Acceptors	7
H Donors	1
Total Surface Area	311.35
Relative Psa	0.26893
Polar Surface Area	102.26
Druglikeness	5.1015
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.46875
Molecular Flexibility	0.2619
Molecular Complexity	1.068
Fragments	1
Non H Atoms	32
Non Ch Atoms	7
Electronegative Atoms	7
Stereo Centers	8
Rotatable Bonds	4
Rings Closures	5
Small Rings	5
Sp3 Atoms	20
Smiles	C[C@@]1(C[C@@H]2O)[C@]3(C(COC(C)=O)=O)N=C(C)O[C@@H]3C[C@H]1[C@H](CC1)[C@H]2[C@@](C)(C=C2)C1=CC2=O
InChIKey	InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19+,21+,22-,23+,24+,25-/m1/s1
InChI	FBHSPRKOSMHSIF-YFJFVLDWSA-N

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Deflazacort